Related papers: Geometric integrator for simulations in the canoni…
The authors present a new molecular dynamics algorithm for sampling the isothermal-isobaric ensemble. In this approach the velocities of all particles and volume degrees of freedom are rescaled by a properly chosen random factor. The…
A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic…
An infinite dimensional canonical symplectic structure and structure-preserving geometric algorithms are developed for the photon-matter interactions described by the Schr\"odinger-Maxwell equations. The algorithms preserve the symplectic…
This work introduces a method for generating generalized structures of amorphous polymers using simulated polymerization and molecular dynamics equilibration, with a particular focus on amorphous polymers. The techniques and algorithms used…
We demonstrate that the multicanonical approach is not restricted to Monte Carlo simulations, but can also be applied to simulation techniques such as molecular dynamics, Langevin, and hybrid Monte Carlo algorithms. The effectiveness of the…
We introduce a novel numerical method to integrate partial differential equations representing the Hamiltonian dynamics of field theories. It is a multi-symplectic integrator that locally conserves the stress-energy tensor with an excellent…
The aim of this tutorial is to analyze the equilibrium properties of some simple but widely used quantum systems. The canonical ensemble is used to evaluate the required properties here.
A systematic comparison was carried out to assess the influence of representative thermostat methods in constant-temperature molecular dynamics simulations. The thermostat schemes considered include the Nos\'e--Hoover thermostat and its…
In this chapter, we present a straightforward geometrical argument that in a certain way recalls us the equivalence between the canonical and the microcanonical ensembles in the thermodynamic limit for the particular context of physical…
Calculating thermodynamic potentials and observables efficiently and accurately is key for the application of statistical mechanics simulations to materials science. However, naive Monte Carlo approaches, on which such calculations are…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
We provide a noisy intermediate-scale quantum framework for simulating the dynamics of open quantum systems, generalized time evolution, non-linear differential equations and Gibbs state preparation. Our algorithm does not require any…
Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…
In the field of classical discrete systems, specifically substitutional alloys, this study introduces a stochastic thermodynamic approach to address nonlinearity within a canonical ensemble. This approach establishes a nonlinear…
We present a geometric and dynamical approach to the micro-canonical ensemble of classical Hamiltonian systems. We generalize the arguments in \cite{Rugh} and show that the energy-derivative of a micro-canonical average is itself…
We describe a finite inhomogeneous three dimensional system of classical particles which interact through short and (or) long range interactions by means of a simple analytic spin model. The thermodynamic properties of the system are worked…
Usual approach to investigate the statistical properties of deterministically thermostated systems is to analyze the regime of the system motion. In this work the cumulant analysis is used to study the properties of the stationary…
We present a wave function representation for the canonical ensemble thermal density matrix by projecting the thermofield double state against the desired number of particles. The resulting canonical thermal state obeys an imaginary…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
This paper develops different discretization schemes for nonholonomic mechanical systems through a discrete geometric approach. The proposed methods are designed to account for the special geometric structure of the nonholonomic motion. Two…